4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one

C35H34N2O — CID 57025750

IUPAC4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one
SMILESO=C(CC(c1ccc(Cc2ccccc2)cc1)C(CCc1ccccc1)Cc1ccccc1)c1ncc[nH]1
InChIInChI=1S/C35H34N2O/c38-34(35-36-22-23-37-35)26-33(31-19-17-30(18-20-31)24-28-12-6-2-7-13-28)32(25-29-14-8-3-9-15-29)21-16-27-10-4-1-5-11-27/h1-15,17-20,22-23,32-33H,16,21,24-26H2,(H,36,37)
InChIKeyBDVGZYQLIATDKU-UHFFFAOYSA-N
MW498.67 g/mol
LogP7.85
Rot. Bonds12

About 4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one

4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one (PubChem CID 57025750) has the molecular formula C35H34N2O and a molecular weight of 498.67 g/mol. Its IUPAC name is 4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one.

Molecular Properties

Compound Name4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one
PubChem CID57025750
Molecular FormulaC35H34N2O
Molecular Weight498.67 g/mol
Exact Mass498.27
IUPAC Name4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one
SMILESO=C(CC(c1ccc(Cc2ccccc2)cc1)C(CCc1ccccc1)Cc1ccccc1)c1ncc[nH]1
InChIInChI=1S/C35H34N2O/c38-34(35-36-22-23-37-35)26-33(31-19-17-30(18-20-31)24-28-12-6-2-7-13-28)32(25-29-14-8-3-9-15-29)21-16-27-10-4-1-5-11-27/h1-15,17-20,22-23,32-33H,16,21,24-26H2,(H,36,37)
InChIKeyBDVGZYQLIATDKU-UHFFFAOYSA-N
XLogP7.85
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one?
The IUPAC name of 4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one (CID 57025750) is 4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one.
What is the SMILES notation for 4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one?
The canonical SMILES for 4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one is O=C(CC(c1ccc(Cc2ccccc2)cc1)C(CCc1ccccc1)Cc1ccccc1)c1ncc[nH]1.
What is the InChIKey of 4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one?
The InChIKey is BDVGZYQLIATDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O/c38-34(35-36-22-23-37-35)26-33(31-19-17-30(18-20-31)24-28-12-6-2-7-13-28)32(25-29-14-8-3-9-15-29)21-16-27-10-4-1-5-11-27/h1-15,17-20,22-23,32-33H,16,21,24-26H2,(H,36,37).
What are the key properties of 4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one?
4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one has a molecular weight of 498.67 g/mol, XLogP of 7.85, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-benzylphenyl)-1-(1H-imidazol-2-yl)-6-phenylhexan-1-one is sourced from PubChem (CID 57025750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).